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NCID-ZINC05849551

 MMsINC code: MMs02507493
Type: Neutral
Formula: C18H19N5O5
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1nc(nc1-c1nccnc1)-c1ccccc1
InChI:   InChI=1/C18H19N5O5/c24-9-12-13(25)14(26)15(27)18(28-12)23-17(11-8-19-6-7-20-11)21-16(22-23)10-4-2-1-3-5-10/h1-8,12-15,18,24-27H,9H2/t12-,13+,14+,15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.38 g/mol  logS: -2.06328  SlogP: -0.53  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220067  Sterimol/B1: 4.37642  Sterimol/B2: 5.54439  Sterimol/B3: 5.57807
  Sterimol/B4: 6.84158  Sterimol/L: 14.7951 
 
 Surface and Volume Properties
  Accessible surface: 619.912  Positive charged surface: 445.237  Negative charged surface: 174.674  Volume: 338.5
  Hydrophobic surface: 404.036  Hydrophilic surface: 215.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02507494
NCID-ZINC05849551